bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate

C38H36N2O8 — CID 66579308

IUPACbis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate
SMILESCNC(CC(Oc1cccc2ccccc12)c1ccco1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1ccco1)NC
InChIInChI=1S/C38H36N2O8/c1-39-35(23-33(31-19-9-21-43-31)45-29-17-7-13-25-11-3-5-15-27(25)29)47-37(41)38(42)48-36(40-2)24-34(32-20-10-22-44-32)46-30-18-8-14-26-12-4-6-16-28(26)30/h3-22,33-36,39-40H,23-24H2,1-2H3
InChIKeyZKCSMKXVULSCJV-UHFFFAOYSA-N
MW648.71 g/mol
LogP7.08
Rot. Bonds14

About bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate

bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate (PubChem CID 66579308) has the molecular formula C38H36N2O8 and a molecular weight of 648.71 g/mol. Its IUPAC name is bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate.

Molecular Properties

Compound Namebis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate
PubChem CID66579308
Molecular FormulaC38H36N2O8
Molecular Weight648.71 g/mol
Exact Mass648.25
IUPAC Namebis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate
SMILESCNC(CC(Oc1cccc2ccccc12)c1ccco1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1ccco1)NC
InChIInChI=1S/C38H36N2O8/c1-39-35(23-33(31-19-9-21-43-31)45-29-17-7-13-25-11-3-5-15-27(25)29)47-37(41)38(42)48-36(40-2)24-34(32-20-10-22-44-32)46-30-18-8-14-26-12-4-6-16-28(26)30/h3-22,33-36,39-40H,23-24H2,1-2H3
InChIKeyZKCSMKXVULSCJV-UHFFFAOYSA-N
XLogP7.08
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate
CID 68915328
N-[1-(furan-2-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 60594643
methylamino(naphthalen-1-yloxy)methanol
CID 173197602
bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate
CID 66577617
bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
CID 68591935
1-(furan-2-yl)-3-methyl-1-naphthalen-1-yloxybutan-2-amine
CID 175064784
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-naphthalen-1-yloxybutanamide
CID 110891752
(2R)-N-methyl-2-naphthalen-1-yloxybutanamide
CID 30388203
(2R)-2-naphthalen-1-yloxypropanoyl chloride
CID 51980356
(2S)-2-naphthalen-1-yloxypropanoyl chloride
CID 51980355
naphthalen-1-yl N-methylcarbamate
CID 23447097
methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
CID 102389338

Frequently Asked Questions

What is the IUPAC name of bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate?
The IUPAC name of bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate (CID 66579308) is bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate.
What is the SMILES notation for bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate?
The canonical SMILES for bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate is CNC(CC(Oc1cccc2ccccc12)c1ccco1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1ccco1)NC.
What is the InChIKey of bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate?
The InChIKey is ZKCSMKXVULSCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O8/c1-39-35(23-33(31-19-9-21-43-31)45-29-17-7-13-25-11-3-5-15-27(25)29)47-37(41)38(42)48-36(40-2)24-34(32-20-10-22-44-32)46-30-18-8-14-26-12-4-6-16-28(26)30/h3-22,33-36,39-40H,23-24H2,1-2H3.
What are the key properties of bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate?
bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate has a molecular weight of 648.71 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(furan-2-yl)-1-(methylamino)-3-naphthalen-1-yloxypropyl] oxalate is sourced from PubChem (CID 66579308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).